1-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 205910
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: C1(C(=O)O)(CCN(C(=O)COc2cc3oc(=O)ccc3cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C23H21NO6/c25-20(15-29-18-8-6-16-7-9-21(26)30-19(16)14-18)24-12-10-23(11-13-24,22(27)28)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,27,28)
• InChIKey: KPWCFYPBEYRQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261820
• PubChem CID: 1775323

理论计算性质

• Acid pKa: 3.9260917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92645365
• LogD (pH = 7.4): -0.6929058
• Log P: 2.50701
• 摩尔折射率: 108.6899 cm^3
• 极化性: 41.723297 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds